N-ethyl-N-[2-(phenylsulfanyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 838145
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccncc1)CCSc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-2-23(12-13-25-16-6-4-3-5-7-16)19(24)18-14-17(21-22-18)15-8-10-20-11-9-15/h3-11,14H,2,12-13H2,1H3,(H,21,22)
• InChIKey: HPQHYZJORRWZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(phenylsulfanyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(phenylsulfanyl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(phenylthio)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.309674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.828919
• LogD (pH = 7.4): 2.83259
• Log P: 2.837887
• 摩尔折射率: 102.9017 cm^3
• 极化性: 40.04823 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7